Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13123
- Core Entity Id
- 17755
- Source Entity Count
- 1
- Preferred Name
- Buergeriside c1
- Name En
- Pubchem Id
- 10041914
- Smiles Canonical
- CC1C(C(C(C(O1)O)O)O)OC(=O)C=CC2=CC=C(C=C2)OC
- Molecular Formula
- C16H20O7
- Molecular Weight
- 324.3290
- Inchikey
- OIVQXJWRPCWLAI-SLUYAGALSA-N
- Inchi
- InChI=1S/C16H20O7/c1-9-15(13(18)14(19)16(20)22-9)23-12(17)8-5-10-3-6-11(21-2)7-4-10/h3-9,13-16,18-20H,1-2H3/b8-5+/t9-,13-,14+,15-,16+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.0791
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buergeriside C1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buergeriside C1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Buergeriside c1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buergeriside c1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
备玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Buerger Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
备玄参BEI XUAN SHENBuerger Figwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018976
Tcmid
2712
Pub Chem
10041914
Tcmbank
TCMBANKIN047317
Etcm Ingredient
Buergeriside C1
Itcmdb Generated
ITX-INGREDIENT-F1DE9F9F8DF5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O7/c1-9-15(13(18)14(19)16(20)22-9)23-12(17)8-5-10-3-6-11(21-2)7-4-10/h3-9,13-16,18-20H,1-2H3/b8-5+/t9-,13-,14+,15-,16+/m0/s1
Mol Wt
324.3290000000001
Mol Log P
0.07909999999999995
In Ch Ikey
OIVQXJWRPCWLAI-SLUYAGALSA-N
Tcm Name
备玄参
Tcm Name2
BEI XUAN SHEN
Mol2 Path
/TCM_database/2007_3d_all/02712.mol2
Reference
3967
Num Hdonors
3
Tcm Name En
Buerger Figwort
Drug Likeness
0.532
Num Hacceptors
7
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)OC(=O)/C=C/C2=CC=C(C=C2)OC
Canonical Smiles
CC1C(C(C(C(O1)O)O)O)OC(=O)C=CC2=CC=C(C=C2)OC
Molecular Weight
324.120
Molecular Formula
C16H20O7
Molecular Formula
C16H20O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.532